3-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one

C24H22F3N5O2 — CID 52553517

IUPAC3-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCc1c(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H22F3N5O2/c1-15-19(14-28-32(15)18-6-4-5-16(13-18)24(25,26)27)22(33)30-11-9-17(10-12-30)31-21-8-3-2-7-20(21)29-23(31)34/h2-8,13-14,17H,9-12H2,1H3,(H,29,34)
InChIKeyPJSFMBZTIFYTGD-UHFFFAOYSA-N
MW469.47 g/mol
LogP4.32
Rot. Bonds3

About 3-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 52553517) has the molecular formula C24H22F3N5O2 and a molecular weight of 469.47 g/mol. Its IUPAC name is 3-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID52553517
Molecular FormulaC24H22F3N5O2
Molecular Weight469.47 g/mol
Exact Mass469.17
IUPAC Name3-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCc1c(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H22F3N5O2/c1-15-19(14-28-32(15)18-6-4-5-16(13-18)24(25,26)27)22(33)30-11-9-17(10-12-30)31-21-8-3-2-7-20(21)29-23(31)34/h2-8,13-14,17H,9-12H2,1H3,(H,29,34)
InChIKeyPJSFMBZTIFYTGD-UHFFFAOYSA-N
XLogP4.32
TPSA75.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.47
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-[5-cyclopropyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 46546863
azocan-1-yl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
CID 30766832
(2-hydroxyphenyl)-[4-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]piperazin-1-yl]methanone
CID 55645976
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
CID 43051808
[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 36804451
3-[1-[5-fluoro-2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 44757507
[4-(3-hydroxyphenyl)piperazin-1-yl]-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
CID 112810065
3-[1-(2-bromobenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 44756975
4-(2-oxo-3H-benzimidazol-1-yl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1-carboxamide
CID 112834980
[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 38169573
(4-benzyl-1,4-diazepan-1-yl)-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
CID 30767567
3-[1-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 118215059

Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 52553517) is 3-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one is Cc1c(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cnn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is PJSFMBZTIFYTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O2/c1-15-19(14-28-32(15)18-6-4-5-16(13-18)24(25,26)27)22(33)30-11-9-17(10-12-30)31-21-8-3-2-7-20(21)29-23(31)34/h2-8,13-14,17H,9-12H2,1H3,(H,29,34).
What are the key properties of 3-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 469.47 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 52553517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).